MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02091413

Type: Neutral
Formula: C₁₈H₁₆O₃

SMILES:

O1c2c(ccc(c2)C)C(C)=C(c2ccc(OC)cc2)C1=O

InChI:

InChI=1/C18H16O3/c1-11-4-9-15-12(2)17(18(19)21-16(15)10-11)13-5-7-14(20-3)8-6-13/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.658 kcal/mol

Physical Properties
Molecular Weight: 280.323 g/mol	logS: -5.40319	SlogP: 3.85332	Reactive groups: 0

Topological Properties
Globularity: 0.0396385	Sterimol/B1: 2.74349	Sterimol/B2: 3.66814	Sterimol/B3: 4.16547
Sterimol/B4: 4.24404	Sterimol/L: 17.2832

Surface and Volume Properties
Accessible surface: 518.875	Positive charged surface: 318.059	Negative charged surface: 200.815	Volume: 278.75
Hydrophobic surface: 451.945	Hydrophilic surface: 66.93

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.